Information card for entry 4119112

Structure parameters

• Formula: C10 H7 B N O3 Re S2
• Calculated formula: C10 H7 B N O3 Re S2
• SMILES: [Re]12([S]=c3n([BH]([H]2)[H]1)c1c(s3)cccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Very Small and Soft Scorpionates: Water Stable Technetium Tricarbonyl Complexes Combining a Bis-agostic (k3-H, H, S) Binding Motif with Pendant and Integrated Bioactive Molecules
• Authors of publication: Maria, Leonor; Paulo, António; Santos, Isabel C.; Santos, Isabel; Kurz, Philipp; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 45
• Pages of publication: 14590 - 14598
• a: 7.3064 ± 0.0013 Å
• b: 11.8405 ± 0.0012 Å
• c: 16.476 ± 0.003 Å
• α: 71.669 ± 0.01°
• β: 77.421 ± 0.013°
• γ: 87.599 ± 0.011°
• Cell volume: 1320 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4111056
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No